methyl 2-[[(2R,3S,4R,5R)-5-(4-amino-5-cyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-dimethoxyphosphorylacetate

C18H24N5O9P — CID 134823801

IUPACmethyl 2-[[(2R,3S,4R,5R)-5-(4-amino-5-cyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-dimethoxyphosphorylacetate
SMILESCOC(=O)C(OC[C@H]1O[C@@H](n2cc(C#N)c3c(N)nc(C)nc32)[C@H](O)[C@@H]1O)P(=O)(OC)OC
InChIInChI=1S/C18H24N5O9P/c1-8-21-14(20)11-9(5-19)6-23(15(11)22-8)16-13(25)12(24)10(32-16)7-31-18(17(26)28-2)33(27,29-3)30-4/h6,10,12-13,16,18,24-25H,7H2,1-4H3,(H2,20,21,22)/t10-,12-,13-,16-,18?/m1/s1
InChIKeyVDLCGTDNMMBVIK-CMAHQRSQSA-N
MW485.39 g/mol
LogP-0.19
Rot. Bonds8

About methyl 2-[[(2R,3S,4R,5R)-5-(4-amino-5-cyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-dimethoxyphosphorylacetate

methyl 2-[[(2R,3S,4R,5R)-5-(4-amino-5-cyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-dimethoxyphosphorylacetate (PubChem CID 134823801) has the molecular formula C18H24N5O9P and a molecular weight of 485.39 g/mol. Its IUPAC name is methyl 2-[[(2R,3S,4R,5R)-5-(4-amino-5-cyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-dimethoxyphosphorylacetate.

Molecular Properties

Compound Namemethyl 2-[[(2R,3S,4R,5R)-5-(4-amino-5-cyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-dimethoxyphosphorylacetate
PubChem CID134823801
Molecular FormulaC18H24N5O9P
Molecular Weight485.39 g/mol
Exact Mass485.13
IUPAC Namemethyl 2-[[(2R,3S,4R,5R)-5-(4-amino-5-cyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-dimethoxyphosphorylacetate
SMILESCOC(=O)C(OC[C@H]1O[C@@H](n2cc(C#N)c3c(N)nc(C)nc32)[C@H](O)[C@@H]1O)P(=O)(OC)OC
InChIInChI=1S/C18H24N5O9P/c1-8-21-14(20)11-9(5-19)6-23(15(11)22-8)16-13(25)12(24)10(32-16)7-31-18(17(26)28-2)33(27,29-3)30-4/h6,10,12-13,16,18,24-25H,7H2,1-4H3,(H2,20,21,22)/t10-,12-,13-,16-,18?/m1/s1
InChIKeyVDLCGTDNMMBVIK-CMAHQRSQSA-N
XLogP-0.19
TPSA201.27 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.39
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl 2-[[(2R,3S,4R,5R)-5-(4-amino-5-cyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-dimethoxyphosphorylacetate with MolForge

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Related Compounds

4-amino-7-[(2R,3R,4S,5S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 126578511
[(2S,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylphosphonic acid
CID 126578512
(2R)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 135194289
[(2R,3S,4R,5S)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 52940215
4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 126562816
(2R,3R,4S,5R)-2-(4-amino-2,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 145255654
2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 118478640
4-amino-7-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N,N,2-trimethylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 126585939
[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 126561949
4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-sulfonic acid
CID 126564482
[1-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methoxy-2-oxoethyl]phosphonic acid
CID 134338141
[(3R,4R,5R)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (4-nitrophenyl) hydrogen phosphate
CID 67534208

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R,3S,4R,5R)-5-(4-amino-5-cyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-dimethoxyphosphorylacetate?
The IUPAC name of methyl 2-[[(2R,3S,4R,5R)-5-(4-amino-5-cyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-dimethoxyphosphorylacetate (CID 134823801) is methyl 2-[[(2R,3S,4R,5R)-5-(4-amino-5-cyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-dimethoxyphosphorylacetate.
What is the SMILES notation for methyl 2-[[(2R,3S,4R,5R)-5-(4-amino-5-cyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-dimethoxyphosphorylacetate?
The canonical SMILES for methyl 2-[[(2R,3S,4R,5R)-5-(4-amino-5-cyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-dimethoxyphosphorylacetate is COC(=O)C(OC[C@H]1O[C@@H](n2cc(C#N)c3c(N)nc(C)nc32)[C@H](O)[C@@H]1O)P(=O)(OC)OC.
What is the InChIKey of methyl 2-[[(2R,3S,4R,5R)-5-(4-amino-5-cyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-dimethoxyphosphorylacetate?
The InChIKey is VDLCGTDNMMBVIK-CMAHQRSQSA-N. The full InChI is InChI=1S/C18H24N5O9P/c1-8-21-14(20)11-9(5-19)6-23(15(11)22-8)16-13(25)12(24)10(32-16)7-31-18(17(26)28-2)33(27,29-3)30-4/h6,10,12-13,16,18,24-25H,7H2,1-4H3,(H2,20,21,22)/t10-,12-,13-,16-,18?/m1/s1.
What are the key properties of methyl 2-[[(2R,3S,4R,5R)-5-(4-amino-5-cyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-dimethoxyphosphorylacetate?
methyl 2-[[(2R,3S,4R,5R)-5-(4-amino-5-cyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-dimethoxyphosphorylacetate has a molecular weight of 485.39 g/mol, XLogP of -0.19, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R,3S,4R,5R)-5-(4-amino-5-cyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-dimethoxyphosphorylacetate is sourced from PubChem (CID 134823801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).