[(2S)-2-acetamido-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl] [(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate

C21H31FN5O9P — CID 158992567

IUPAC[(2S)-2-acetamido-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl] [(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate
SMILESCC(=O)N[C@@H](COP(=O)(O)OC[C@@H]1CC(F)[C@H](n2ccc3c(=O)[nH]c(N)nc32)O1)[C@@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C21H31FN5O9P/c1-10-16(36-21(3,4)35-10)15(24-11(2)28)9-33-37(30,31)32-8-12-7-14(22)19(34-12)27-6-5-13-17(27)25-20(23)26-18(13)29/h5-6,10,12,14-16,19H,7-9H2,1-4H3,(H,24,28)(H,30,31)(H3,23,25,26,29)/t10-,12+,14?,15+,16-,19-/m1/s1
InChIKeyJQINYNKCDHWVGJ-LFNYJYRRSA-N
MW547.48 g/mol
LogP1.11
Rot. Bonds9

About [(2S)-2-acetamido-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl] [(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate

[(2S)-2-acetamido-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl] [(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate (PubChem CID 158992567) has the molecular formula C21H31FN5O9P and a molecular weight of 547.48 g/mol. Its IUPAC name is [(2S)-2-acetamido-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl] [(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-acetamido-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl] [(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate
PubChem CID158992567
Molecular FormulaC21H31FN5O9P
Molecular Weight547.48 g/mol
Exact Mass547.18
IUPAC Name[(2S)-2-acetamido-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl] [(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate
SMILESCC(=O)N[C@@H](COP(=O)(O)OC[C@@H]1CC(F)[C@H](n2ccc3c(=O)[nH]c(N)nc32)O1)[C@@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C21H31FN5O9P/c1-10-16(36-21(3,4)35-10)15(24-11(2)28)9-33-37(30,31)32-8-12-7-14(22)19(34-12)27-6-5-13-17(27)25-20(23)26-18(13)29/h5-6,10,12,14-16,19H,7-9H2,1-4H3,(H,24,28)(H,30,31)(H3,23,25,26,29)/t10-,12+,14?,15+,16-,19-/m1/s1
InChIKeyJQINYNKCDHWVGJ-LFNYJYRRSA-N
XLogP1.11
TPSA189.25 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.48
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S)-2-acetamido-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl] [(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate with MolForge

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Related Compounds

2-amino-7-[(2R,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 144683681
[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;ethane
CID 171568312
[[(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-3-(hydroxymethyl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 147226990
CID 174089336
CID 174089336
[2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-(propylamino)propanoate
CID 146366512
[[(2R,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137177654
[[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123882500
2-amino-9-[(2S,3S,5R)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135499692
[3-[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 146382550
[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135566825
2-amino-7-[(2S,3R,4R,5S)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135546398
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 171568336

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetamido-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl] [(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [(2S)-2-acetamido-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl] [(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate (CID 158992567) is [(2S)-2-acetamido-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl] [(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(2S)-2-acetamido-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl] [(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [(2S)-2-acetamido-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl] [(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate is CC(=O)N[C@@H](COP(=O)(O)OC[C@@H]1CC(F)[C@H](n2ccc3c(=O)[nH]c(N)nc32)O1)[C@@H]1OC(C)(C)O[C@@H]1C.
What is the InChIKey of [(2S)-2-acetamido-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl] [(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is JQINYNKCDHWVGJ-LFNYJYRRSA-N. The full InChI is InChI=1S/C21H31FN5O9P/c1-10-16(36-21(3,4)35-10)15(24-11(2)28)9-33-37(30,31)32-8-12-7-14(22)19(34-12)27-6-5-13-17(27)25-20(23)26-18(13)29/h5-6,10,12,14-16,19H,7-9H2,1-4H3,(H,24,28)(H,30,31)(H3,23,25,26,29)/t10-,12+,14?,15+,16-,19-/m1/s1.
What are the key properties of [(2S)-2-acetamido-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl] [(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate?
[(2S)-2-acetamido-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl] [(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 547.48 g/mol, XLogP of 1.11, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetamido-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl] [(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 158992567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).