methyl 2-[(1R,3S)-3-(4-amino-2-oxopyrimidin-1-yl)cyclopentyl]oxy-2-dimethoxyphosphorylacetate

C14H22N3O7P — CID 118431512

IUPACmethyl 2-[(1R,3S)-3-(4-amino-2-oxopyrimidin-1-yl)cyclopentyl]oxy-2-dimethoxyphosphorylacetate
SMILESCOC(=O)C(O[C@@H]1CC[C@H](n2ccc(N)nc2=O)C1)P(=O)(OC)OC
InChIInChI=1S/C14H22N3O7P/c1-21-12(18)13(25(20,22-2)23-3)24-10-5-4-9(8-10)17-7-6-11(15)16-14(17)19/h6-7,9-10,13H,4-5,8H2,1-3H3,(H2,15,16,19)/t9-,10+,13?/m0/s1
InChIKeyRVPLUQQVHYELTN-RGPRDZHESA-N
MW375.32 g/mol
LogP0.92
Rot. Bonds7

About methyl 2-[(1R,3S)-3-(4-amino-2-oxopyrimidin-1-yl)cyclopentyl]oxy-2-dimethoxyphosphorylacetate

methyl 2-[(1R,3S)-3-(4-amino-2-oxopyrimidin-1-yl)cyclopentyl]oxy-2-dimethoxyphosphorylacetate (PubChem CID 118431512) has the molecular formula C14H22N3O7P and a molecular weight of 375.32 g/mol. Its IUPAC name is methyl 2-[(1R,3S)-3-(4-amino-2-oxopyrimidin-1-yl)cyclopentyl]oxy-2-dimethoxyphosphorylacetate.

Molecular Properties

Compound Namemethyl 2-[(1R,3S)-3-(4-amino-2-oxopyrimidin-1-yl)cyclopentyl]oxy-2-dimethoxyphosphorylacetate
PubChem CID118431512
Molecular FormulaC14H22N3O7P
Molecular Weight375.32 g/mol
Exact Mass375.12
IUPAC Namemethyl 2-[(1R,3S)-3-(4-amino-2-oxopyrimidin-1-yl)cyclopentyl]oxy-2-dimethoxyphosphorylacetate
SMILESCOC(=O)C(O[C@@H]1CC[C@H](n2ccc(N)nc2=O)C1)P(=O)(OC)OC
InChIInChI=1S/C14H22N3O7P/c1-21-12(18)13(25(20,22-2)23-3)24-10-5-4-9(8-10)17-7-6-11(15)16-14(17)19/h6-7,9-10,13H,4-5,8H2,1-3H3,(H2,15,16,19)/t9-,10+,13?/m0/s1
InChIKeyRVPLUQQVHYELTN-RGPRDZHESA-N
XLogP0.92
TPSA131.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.32
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3S)-3-(4-amino-2-oxopyrimidin-1-yl)cyclopentyl]oxymethylphosphonic acid
CID 67784718
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 162594800
4-amino-1-[2-[(1S)-2-hydroxy-1-methoxyethyl]cyclopropyl]pyrimidin-2-one
CID 163774560
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-N-[(2S)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid
CID 46211254
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl methyl hydrogen phosphate
CID 130458181
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]pyrimidin-2-one
CID 13188950
propan-2-yl 2-[[[1-[(1R,3S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)cyclopentyl]oxy-2-methoxy-2-oxoethyl]-phenoxyphosphoryl]amino]propanoate
CID 90178546
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-methyloxolan-3-yl] dihydrogen phosphate
CID 66985368
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid
CID 24763733
4-amino-1-[(2R)-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 174252906
4-amino-1-[(4R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59721059
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-(1-methoxyethoxy)oxolan-2-yl]methyl dihydrogen phosphate
CID 122480562

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3S)-3-(4-amino-2-oxopyrimidin-1-yl)cyclopentyl]oxy-2-dimethoxyphosphorylacetate?
The IUPAC name of methyl 2-[(1R,3S)-3-(4-amino-2-oxopyrimidin-1-yl)cyclopentyl]oxy-2-dimethoxyphosphorylacetate (CID 118431512) is methyl 2-[(1R,3S)-3-(4-amino-2-oxopyrimidin-1-yl)cyclopentyl]oxy-2-dimethoxyphosphorylacetate.
What is the SMILES notation for methyl 2-[(1R,3S)-3-(4-amino-2-oxopyrimidin-1-yl)cyclopentyl]oxy-2-dimethoxyphosphorylacetate?
The canonical SMILES for methyl 2-[(1R,3S)-3-(4-amino-2-oxopyrimidin-1-yl)cyclopentyl]oxy-2-dimethoxyphosphorylacetate is COC(=O)C(O[C@@H]1CC[C@H](n2ccc(N)nc2=O)C1)P(=O)(OC)OC.
What is the InChIKey of methyl 2-[(1R,3S)-3-(4-amino-2-oxopyrimidin-1-yl)cyclopentyl]oxy-2-dimethoxyphosphorylacetate?
The InChIKey is RVPLUQQVHYELTN-RGPRDZHESA-N. The full InChI is InChI=1S/C14H22N3O7P/c1-21-12(18)13(25(20,22-2)23-3)24-10-5-4-9(8-10)17-7-6-11(15)16-14(17)19/h6-7,9-10,13H,4-5,8H2,1-3H3,(H2,15,16,19)/t9-,10+,13?/m0/s1.
What are the key properties of methyl 2-[(1R,3S)-3-(4-amino-2-oxopyrimidin-1-yl)cyclopentyl]oxy-2-dimethoxyphosphorylacetate?
methyl 2-[(1R,3S)-3-(4-amino-2-oxopyrimidin-1-yl)cyclopentyl]oxy-2-dimethoxyphosphorylacetate has a molecular weight of 375.32 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3S)-3-(4-amino-2-oxopyrimidin-1-yl)cyclopentyl]oxy-2-dimethoxyphosphorylacetate is sourced from PubChem (CID 118431512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).