bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione);bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one);1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one

C86H142N15O27P5S3 — CID 159217110

About bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione);bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one);1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one

bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione);bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one);1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 159217110) has the molecular formula C86H142N15O27P5S3 and a molecular weight of 2069.23 g/mol. Its IUPAC name is bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione);bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one);1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione);bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one);1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 159217110
• Molecular Formula: C86H142N15O27P5S3
• Molecular Weight: 2069.23 g/mol
• Exact Mass: 2067.80
• IUPAC Name: bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione);bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one);1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one
• SMILES: C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNCC(C)=O)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNCC(C)=O)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNCC(C)=O)c(=O)[nH]c2=S)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNCC(C)=O)c(=O)[nH]c2=S)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNCC(C)=O)c(=O)[nH]c2=S)[C@H](OC)[C@@H]1O
• InChI: InChI=1S/C18H30N3O5PS.2C17H28N3O6P.2C17H28N3O5PS/c1-11(22)8-19-9-12-10-21(18(28)20-16(12)24)17-15(25-2)14(23)13(26-17)6-7-27(3,4)5;2*1-10(21)7-18-8-11-9-20(17(25)19-15(11)24)16-14(23)13(22)12(26-16)5-6-27(2,3)4;2*1-10(21)7-18-8-11-9-20(17(27)19-15(11)24)16-14(23)13(22)12(25-16)5-6-26(2,3)4/h10,13-15,17,19,23H,3,6-9H2,1-2,4-5H3,(H,20,24,28);2*9,12-14,16,18,22-23H,2,5-8H2,1,3-4H3,(H,19,24,25);2*9,12-14,16,18,22-23H,2,5-8H2,1,3-4H3,(H,19,24,27)/t13-,14-,15-,17-;4*12-,13-,14-,16-/m11111/s1
• InChIKey: KRFFEVIFCJLUOT-JDHUCODWSA-N
• XLogP: -0.57
• TPSA: 606.04 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 40
• Rotatable Bonds: 41
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2069.23
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione);bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one);1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one?

The IUPAC name of bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione);bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one);1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one (CID 159217110) is bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione);bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one);1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one.

What is the SMILES notation for bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione);bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one);1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one?

The canonical SMILES for bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione);bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one);1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one is C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNCC(C)=O)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNCC(C)=O)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNCC(C)=O)c(=O)[nH]c2=S)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNCC(C)=O)c(=O)[nH]c2=S)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2cc(CNCC(C)=O)c(=O)[nH]c2=S)[C@H](OC)[C@@H]1O.

What is the InChIKey of bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione);bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one);1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one?

The InChIKey is KRFFEVIFCJLUOT-JDHUCODWSA-N. The full InChI is InChI=1S/C18H30N3O5PS.2C17H28N3O6P.2C17H28N3O5PS/c1-11(22)8-19-9-12-10-21(18(28)20-16(12)24)17-15(25-2)14(23)13(26-17)6-7-27(3,4)5;2*1-10(21)7-18-8-11-9-20(17(25)19-15(11)24)16-14(23)13(22)12(26-16)5-6-27(2,3)4;2*1-10(21)7-18-8-11-9-20(17(27)19-15(11)24)16-14(23)13(22)12(25-16)5-6-26(2,3)4/h10,13-15,17,19,23H,3,6-9H2,1-2,4-5H3,(H,20,24,28);2*9,12-14,16,18,22-23H,2,5-8H2,1,3-4H3,(H,19,24,25);2*9,12-14,16,18,22-23H,2,5-8H2,1,3-4H3,(H,19,24,27)/t13-,14-,15-,17-;4*12-,13-,14-,16-/m11111/s1.

What are the key properties of bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione);bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one);1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one?

bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione);bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one);1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 2069.23 g/mol, XLogP of -0.57, 41 rotatable bonds, 19 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione);bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one);1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 159217110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).