3-[[(1R,2S,3R,5R)-5-(2-dimethoxyphosphorylethyl)-3-(2,4-dioxopyrimidin-1-yl)-2-methoxycyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile

C23H40N4O7P2 — CID 172557056

IUPAC3-[[(1R,2S,3R,5R)-5-(2-dimethoxyphosphorylethyl)-3-(2,4-dioxopyrimidin-1-yl)-2-methoxycyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile
SMILESCO[C@@H]1[C@H](N(CCC#N)P(=O)(C(C)C)C(C)C)[C@@H](CCP(=O)(OC)OC)C[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C23H40N4O7P2/c1-16(2)36(31,17(3)4)27(12-8-11-24)21-18(10-14-35(30,33-6)34-7)15-19(22(21)32-5)26-13-9-20(28)25-23(26)29/h9,13,16-19,21-22H,8,10,12,14-15H2,1-7H3,(H,25,28,29)/t18-,19+,21+,22-/m0/s1
InChIKeyAIYOEJXHZTYXFC-PSBKLILYSA-N
MW546.54 g/mol
LogP3.67
Rot. Bonds13

About 3-[[(1R,2S,3R,5R)-5-(2-dimethoxyphosphorylethyl)-3-(2,4-dioxopyrimidin-1-yl)-2-methoxycyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile

3-[[(1R,2S,3R,5R)-5-(2-dimethoxyphosphorylethyl)-3-(2,4-dioxopyrimidin-1-yl)-2-methoxycyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile (PubChem CID 172557056) has the molecular formula C23H40N4O7P2 and a molecular weight of 546.54 g/mol. Its IUPAC name is 3-[[(1R,2S,3R,5R)-5-(2-dimethoxyphosphorylethyl)-3-(2,4-dioxopyrimidin-1-yl)-2-methoxycyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile.

Molecular Properties

Compound Name3-[[(1R,2S,3R,5R)-5-(2-dimethoxyphosphorylethyl)-3-(2,4-dioxopyrimidin-1-yl)-2-methoxycyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile
PubChem CID172557056
Molecular FormulaC23H40N4O7P2
Molecular Weight546.54 g/mol
Exact Mass546.24
IUPAC Name3-[[(1R,2S,3R,5R)-5-(2-dimethoxyphosphorylethyl)-3-(2,4-dioxopyrimidin-1-yl)-2-methoxycyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile
SMILESCO[C@@H]1[C@H](N(CCC#N)P(=O)(C(C)C)C(C)C)[C@@H](CCP(=O)(OC)OC)C[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C23H40N4O7P2/c1-16(2)36(31,17(3)4)27(12-8-11-24)21-18(10-14-35(30,33-6)34-7)15-19(22(21)32-5)26-13-9-20(28)25-23(26)29/h9,13,16-19,21-22H,8,10,12,14-15H2,1-7H3,(H,25,28,29)/t18-,19+,21+,22-/m0/s1
InChIKeyAIYOEJXHZTYXFC-PSBKLILYSA-N
XLogP3.67
TPSA143.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.54
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-2-methoxycyclopentyl]ethylphosphonic acid
CID 170365438
2-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethylphosphonic acid
CID 170364546
3-[[(2R,3R,4R,5R)-2-[3-[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxypropyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-di(propan-2-yl)phosphorylamino]propanenitrile
CID 176893216
1-[(1R,2R,3R,4S)-4-ethyl-2-methoxy-3-methylcyclopentyl]pyrimidine-2,4-dione
CID 170364597
2-[(1R,2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-2-methoxycyclopentyl]ethyl-methoxyphosphinic acid
CID 170364552
3-[[(1R,2S,3R,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3-(2,4-dioxopyrimidin-1-yl)-2-methoxycyclopentyl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 175940654
3-[[(2R,5R)-2-(dimethoxyphosphorylmethoxy)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 142299843
3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[ethoxy(methyl)phosphoryl]cyclopropyl]-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 159139017
3-[[(2R,5R)-2-(4-diethoxyphosphoryl-2-methylbutan-2-yl)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 178052223
[(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-2-methoxycyclopentyl]ethenyl]-methoxyphosphinic acid
CID 170365057
3-[[(2R,3S,5R)-2-[(E)-2-dimethoxyphosphorylethenyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 138530271
3-[[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 118234225

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S,3R,5R)-5-(2-dimethoxyphosphorylethyl)-3-(2,4-dioxopyrimidin-1-yl)-2-methoxycyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile?
The IUPAC name of 3-[[(1R,2S,3R,5R)-5-(2-dimethoxyphosphorylethyl)-3-(2,4-dioxopyrimidin-1-yl)-2-methoxycyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile (CID 172557056) is 3-[[(1R,2S,3R,5R)-5-(2-dimethoxyphosphorylethyl)-3-(2,4-dioxopyrimidin-1-yl)-2-methoxycyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile.
What is the SMILES notation for 3-[[(1R,2S,3R,5R)-5-(2-dimethoxyphosphorylethyl)-3-(2,4-dioxopyrimidin-1-yl)-2-methoxycyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile?
The canonical SMILES for 3-[[(1R,2S,3R,5R)-5-(2-dimethoxyphosphorylethyl)-3-(2,4-dioxopyrimidin-1-yl)-2-methoxycyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile is CO[C@@H]1[C@H](N(CCC#N)P(=O)(C(C)C)C(C)C)[C@@H](CCP(=O)(OC)OC)C[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 3-[[(1R,2S,3R,5R)-5-(2-dimethoxyphosphorylethyl)-3-(2,4-dioxopyrimidin-1-yl)-2-methoxycyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile?
The InChIKey is AIYOEJXHZTYXFC-PSBKLILYSA-N. The full InChI is InChI=1S/C23H40N4O7P2/c1-16(2)36(31,17(3)4)27(12-8-11-24)21-18(10-14-35(30,33-6)34-7)15-19(22(21)32-5)26-13-9-20(28)25-23(26)29/h9,13,16-19,21-22H,8,10,12,14-15H2,1-7H3,(H,25,28,29)/t18-,19+,21+,22-/m0/s1.
What are the key properties of 3-[[(1R,2S,3R,5R)-5-(2-dimethoxyphosphorylethyl)-3-(2,4-dioxopyrimidin-1-yl)-2-methoxycyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile?
3-[[(1R,2S,3R,5R)-5-(2-dimethoxyphosphorylethyl)-3-(2,4-dioxopyrimidin-1-yl)-2-methoxycyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile has a molecular weight of 546.54 g/mol, XLogP of 3.67, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S,3R,5R)-5-(2-dimethoxyphosphorylethyl)-3-(2,4-dioxopyrimidin-1-yl)-2-methoxycyclopentyl]-di(propan-2-yl)phosphorylamino]propanenitrile is sourced from PubChem (CID 172557056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).