3-[[(2R,3R,4R,5R)-2-(2-dimethoxyphosphorylcyclopropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C26H44N4O10P2 — CID 138470984

IUPAC3-[[(2R,3R,4R,5R)-2-(2-dimethoxyphosphorylcyclopropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOCCO[C@@H]1[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](C2CC2P(=O)(OC)OC)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C26H44N4O10P2/c1-16(2)30(17(3)4)41(38-11-9-10-27)40-22-21(19-14-20(19)42(33,35-7)36-8)39-25(23(22)37-13-12-34-6)29-15-18(5)24(31)28-26(29)32/h15-17,19-23,25H,9,11-14H2,1-8H3,(H,28,31,32)/t19?,20?,21-,22-,23-,25-,41?/m1/s1
InChIKeyPKRMVFQBTMLYCX-MHIAYQSESA-N
MW634.60 g/mol
LogP3.31
Rot. Bonds17

About 3-[[(2R,3R,4R,5R)-2-(2-dimethoxyphosphorylcyclopropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,3R,4R,5R)-2-(2-dimethoxyphosphorylcyclopropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 138470984) has the molecular formula C26H44N4O10P2 and a molecular weight of 634.60 g/mol. Its IUPAC name is 3-[[(2R,3R,4R,5R)-2-(2-dimethoxyphosphorylcyclopropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[(2R,3R,4R,5R)-2-(2-dimethoxyphosphorylcyclopropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID138470984
Molecular FormulaC26H44N4O10P2
Molecular Weight634.60 g/mol
Exact Mass634.25
IUPAC Name3-[[(2R,3R,4R,5R)-2-(2-dimethoxyphosphorylcyclopropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOCCO[C@@H]1[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](C2CC2P(=O)(OC)OC)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C26H44N4O10P2/c1-16(2)30(17(3)4)41(38-11-9-10-27)40-22-21(19-14-20(19)42(33,35-7)36-8)39-25(23(22)37-13-12-34-6)29-15-18(5)24(31)28-26(29)32/h15-17,19-23,25H,9,11-14H2,1-8H3,(H,28,31,32)/t19?,20?,21-,22-,23-,25-,41?/m1/s1
InChIKeyPKRMVFQBTMLYCX-MHIAYQSESA-N
XLogP3.31
TPSA163.57 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.60
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[[(2R,3R,4R,5R)-2-(2-dimethoxyphosphorylcyclopropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile with MolForge

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Related Compounds

3-[[(2R,3R,4R,5R)-2-[(Z)-2-diethoxyphosphorylethenyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 54596882
3-[[(2R,3R,4R,5R)-2-(3-diethoxyphosphorylpropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 178052341
3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 165366561
3-[[di(propan-2-yl)amino]-[[(2S,6R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl]oxy]phosphanyl]oxypropanenitrile
CID 134566919
3-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(2-methoxyethoxy)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 70039052
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
1-[(2R,3R,4S,5S)-5-[(1S)-1-dimethylphosphorylethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 158698712
3-[[(2S,3R,5R)-2-(bromomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 121290959
[4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-phosphonatocyclopropyl)oxolan-3-yl]oxy-methylphosphinate
CID 161284517
1-[(2R,3R,4R,5S)-5-[(Z)-2-dimethylphosphoryl-1-methoxyethenyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 159138976
3-[[(2R,3S,5R)-2-(3-diethoxyphosphorylpropyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 178052169
3-[[(2R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 168510296

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R,4R,5R)-2-(2-dimethoxyphosphorylcyclopropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[(2R,3R,4R,5R)-2-(2-dimethoxyphosphorylcyclopropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 138470984) is 3-[[(2R,3R,4R,5R)-2-(2-dimethoxyphosphorylcyclopropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[(2R,3R,4R,5R)-2-(2-dimethoxyphosphorylcyclopropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[(2R,3R,4R,5R)-2-(2-dimethoxyphosphorylcyclopropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COCCO[C@@H]1[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](C2CC2P(=O)(OC)OC)O[C@H]1n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of 3-[[(2R,3R,4R,5R)-2-(2-dimethoxyphosphorylcyclopropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is PKRMVFQBTMLYCX-MHIAYQSESA-N. The full InChI is InChI=1S/C26H44N4O10P2/c1-16(2)30(17(3)4)41(38-11-9-10-27)40-22-21(19-14-20(19)42(33,35-7)36-8)39-25(23(22)37-13-12-34-6)29-15-18(5)24(31)28-26(29)32/h15-17,19-23,25H,9,11-14H2,1-8H3,(H,28,31,32)/t19?,20?,21-,22-,23-,25-,41?/m1/s1.
What are the key properties of 3-[[(2R,3R,4R,5R)-2-(2-dimethoxyphosphorylcyclopropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[[(2R,3R,4R,5R)-2-(2-dimethoxyphosphorylcyclopropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 634.60 g/mol, XLogP of 3.31, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3R,4R,5R)-2-(2-dimethoxyphosphorylcyclopropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 138470984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).