bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate);propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate

C66H99N12O30P3S3 — CID 159735254

IUPACbis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate);propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate
SMILESC=C1NC(=O)C=CN1[C@@H]1O[C@H](CO[P@@](=O)(N[C@H](C)C(=O)OC(C)C)SCC2CC(=O)NC2=O)[C@@H](O)[C@@]1(C)O.C=C1NC(=O)C=CN1[C@@H]1O[C@H](CO[P@@](=O)(N[C@H](C)C(=O)OC(C)C)SCC2CC(=O)NC2=O)[C@@H](O)[C@@]1(C)O.C=C1NC(=O)C=CN1[C@@H]1O[C@H](CO[P@](=O)(N[C@H](C)C(=O)OC(C)C)SCC2CC(=O)NC2=O)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/3C22H33N4O10PS/c3*1-11(2)35-20(31)12(3)25-37(33,38-10-14-8-17(28)24-19(14)30)34-9-15-18(29)22(5,32)21(36-15)26-7-6-16(27)23-13(26)4/h3*6-7,11-12,14-15,18,21,29,32H,4,8-10H2,1-3,5H3,(H,23,27)(H,25,33)(H,24,28,30)/t2*12-,14?,15-,18-,21-,22-,37+;12-,14?,15-,18-,21-,22-,37-/m111/s1
InChIKeyNBTIABSQKSSHQY-QIDWJZRUSA-N
MW1729.69 g/mol
LogP-0.93
Rot. Bonds33

About bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate);propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate

bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate);propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate (PubChem CID 159735254) has the molecular formula C66H99N12O30P3S3 and a molecular weight of 1729.69 g/mol. Its IUPAC name is bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate);propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate.

Molecular Properties

Compound Namebis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate);propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate
PubChem CID159735254
Molecular FormulaC66H99N12O30P3S3
Molecular Weight1729.69 g/mol
Exact Mass1728.50
IUPAC Namebis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate);propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate
SMILESC=C1NC(=O)C=CN1[C@@H]1O[C@H](CO[P@@](=O)(N[C@H](C)C(=O)OC(C)C)SCC2CC(=O)NC2=O)[C@@H](O)[C@@]1(C)O.C=C1NC(=O)C=CN1[C@@H]1O[C@H](CO[P@@](=O)(N[C@H](C)C(=O)OC(C)C)SCC2CC(=O)NC2=O)[C@@H](O)[C@@]1(C)O.C=C1NC(=O)C=CN1[C@@H]1O[C@H](CO[P@](=O)(N[C@H](C)C(=O)OC(C)C)SCC2CC(=O)NC2=O)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/3C22H33N4O10PS/c3*1-11(2)35-20(31)12(3)25-37(33,38-10-14-8-17(28)24-19(14)30)34-9-15-18(29)22(5,32)21(36-15)26-7-6-16(27)23-13(26)4/h3*6-7,11-12,14-15,18,21,29,32H,4,8-10H2,1-3,5H3,(H,23,27)(H,25,33)(H,24,28,30)/t2*12-,14?,15-,18-,21-,22-,37+;12-,14?,15-,18-,21-,22-,37-/m111/s1
InChIKeyNBTIABSQKSSHQY-QIDWJZRUSA-N
XLogP-0.93
TPSA578.49 Ų
H-Bond Donors15
H-Bond Acceptors36
Rotatable Bonds33
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001729.69
LogP ≤ 5-0.93
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate);propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate
CID 159142984
propan-2-yl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate
CID 159100921
propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2-methoxy-2-oxoethyl)sulfanylphosphoryl]amino]propanoate
CID 90381151
propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-propylsulfanylphosphoryl]amino]propanoate
CID 90381140
propan-2-yl (2S)-2-[[(2,5-dioxoimidazolidin-4-yl)methylsulfanyl-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
CID 90383029
propan-2-yl (2S)-2-[[[(4S)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
CID 90383032
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118966316
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90164442
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate
CID 140909638
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(4R)-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate
CID 90383019
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(4S)-3-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfanyl]phosphoryl]amino]propanoate
CID 90383013
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 147989983

Frequently Asked Questions

What is the IUPAC name of bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate);propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate?
The IUPAC name of bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate);propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate (CID 159735254) is bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate);propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate.
What is the SMILES notation for bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate);propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate?
The canonical SMILES for bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate);propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate is C=C1NC(=O)C=CN1[C@@H]1O[C@H](CO[P@@](=O)(N[C@H](C)C(=O)OC(C)C)SCC2CC(=O)NC2=O)[C@@H](O)[C@@]1(C)O.C=C1NC(=O)C=CN1[C@@H]1O[C@H](CO[P@@](=O)(N[C@H](C)C(=O)OC(C)C)SCC2CC(=O)NC2=O)[C@@H](O)[C@@]1(C)O.C=C1NC(=O)C=CN1[C@@H]1O[C@H](CO[P@](=O)(N[C@H](C)C(=O)OC(C)C)SCC2CC(=O)NC2=O)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate);propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate?
The InChIKey is NBTIABSQKSSHQY-QIDWJZRUSA-N. The full InChI is InChI=1S/3C22H33N4O10PS/c3*1-11(2)35-20(31)12(3)25-37(33,38-10-14-8-17(28)24-19(14)30)34-9-15-18(29)22(5,32)21(36-15)26-7-6-16(27)23-13(26)4/h3*6-7,11-12,14-15,18,21,29,32H,4,8-10H2,1-3,5H3,(H,23,27)(H,25,33)(H,24,28,30)/t2*12-,14?,15-,18-,21-,22-,37+;12-,14?,15-,18-,21-,22-,37-/m111/s1.
What are the key properties of bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate);propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate?
bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate);propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate has a molecular weight of 1729.69 g/mol, XLogP of -0.93, 33 rotatable bonds, 15 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate);propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2,5-dioxopyrrolidin-3-yl)methylsulfanyl]phosphoryl]amino]propanoate is sourced from PubChem (CID 159735254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).