[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-2-oxo-4H-[1,3,2]dioxaphosphinino[4,5-c]pyridin-5-yl]methyl propanoate

C22H28N7O9P — CID 71479333

IUPAC[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-2-oxo-4H-[1,3,2]dioxaphosphinino[4,5-c]pyridin-5-yl]methyl propanoate
SMILESCCC(=O)OCc1cnc(C)c2c1COP(=O)(OC[C@H]1O[C@@H](n3cnc4c(N)nc(N)nc43)[C@@](C)(O)[C@H]1O)O2
InChIInChI=1S/C22H28N7O9P/c1-4-14(30)34-6-11-5-25-10(2)16-12(11)7-35-39(33,38-16)36-8-13-17(31)22(3,32)20(37-13)29-9-26-15-18(23)27-21(24)28-19(15)29/h5,9,13,17,20,31-32H,4,6-8H2,1-3H3,(H4,23,24,27,28)/t13-,17+,20-,22+,39?/m1/s1
InChIKeyIDKRWIPGZRXYLM-VGAHSTEISA-N
MW565.48 g/mol
LogP0.89
Rot. Bonds7

About [2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-2-oxo-4H-[1,3,2]dioxaphosphinino[4,5-c]pyridin-5-yl]methyl propanoate

[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-2-oxo-4H-[1,3,2]dioxaphosphinino[4,5-c]pyridin-5-yl]methyl propanoate (PubChem CID 71479333) has the molecular formula C22H28N7O9P and a molecular weight of 565.48 g/mol. Its IUPAC name is [2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-2-oxo-4H-[1,3,2]dioxaphosphinino[4,5-c]pyridin-5-yl]methyl propanoate.

Molecular Properties

Compound Name[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-2-oxo-4H-[1,3,2]dioxaphosphinino[4,5-c]pyridin-5-yl]methyl propanoate
PubChem CID71479333
Molecular FormulaC22H28N7O9P
Molecular Weight565.48 g/mol
Exact Mass565.17
IUPAC Name[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-2-oxo-4H-[1,3,2]dioxaphosphinino[4,5-c]pyridin-5-yl]methyl propanoate
SMILESCCC(=O)OCc1cnc(C)c2c1COP(=O)(OC[C@H]1O[C@@H](n3cnc4c(N)nc(N)nc43)[C@@](C)(O)[C@H]1O)O2
InChIInChI=1S/C22H28N7O9P/c1-4-14(30)34-6-11-5-25-10(2)16-12(11)7-35-39(33,38-16)36-8-13-17(31)22(3,32)20(37-13)29-9-26-15-18(23)27-21(24)28-19(15)29/h5,9,13,17,20,31-32H,4,6-8H2,1-3H3,(H4,23,24,27,28)/t13-,17+,20-,22+,39?/m1/s1
InChIKeyIDKRWIPGZRXYLM-VGAHSTEISA-N
XLogP0.89
TPSA229.28 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.48
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-2-oxo-4H-[1,3,2]dioxaphosphinino[4,5-c]pyridin-5-yl]methyl propanoate with MolForge

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Related Compounds

[3-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-9-yl] propanoate
CID 71478357
propan-2-yl 3-[[(4R)-2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 71478490
[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90307078
2-(2,6-diaminopurin-9-yl)-5-[[ethyl-(propan-2-ylamino)phosphoryl]oxymethyl]-3-methyloxolane-3,4-diol
CID 91340367
ethyl 3-[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]oxyphenyl]propanoate
CID 71478763
CID 66740922
CID 66740922
(2R,3R,4R,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(methoxymethyl)-3-methyloxolane-3,4-diol
CID 137381020
ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate
CID 53476340
[(2R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium
CID 154993376
(2R,3S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58455338
(3R,4S,5R)-2-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-3-methyl-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolane-3-carbonitrile
CID 90207207
(2R,3S,4R,5R)-4-amino-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90445147

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-2-oxo-4H-[1,3,2]dioxaphosphinino[4,5-c]pyridin-5-yl]methyl propanoate?
The IUPAC name of [2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-2-oxo-4H-[1,3,2]dioxaphosphinino[4,5-c]pyridin-5-yl]methyl propanoate (CID 71479333) is [2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-2-oxo-4H-[1,3,2]dioxaphosphinino[4,5-c]pyridin-5-yl]methyl propanoate.
What is the SMILES notation for [2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-2-oxo-4H-[1,3,2]dioxaphosphinino[4,5-c]pyridin-5-yl]methyl propanoate?
The canonical SMILES for [2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-2-oxo-4H-[1,3,2]dioxaphosphinino[4,5-c]pyridin-5-yl]methyl propanoate is CCC(=O)OCc1cnc(C)c2c1COP(=O)(OC[C@H]1O[C@@H](n3cnc4c(N)nc(N)nc43)[C@@](C)(O)[C@H]1O)O2.
What is the InChIKey of [2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-2-oxo-4H-[1,3,2]dioxaphosphinino[4,5-c]pyridin-5-yl]methyl propanoate?
The InChIKey is IDKRWIPGZRXYLM-VGAHSTEISA-N. The full InChI is InChI=1S/C22H28N7O9P/c1-4-14(30)34-6-11-5-25-10(2)16-12(11)7-35-39(33,38-16)36-8-13-17(31)22(3,32)20(37-13)29-9-26-15-18(23)27-21(24)28-19(15)29/h5,9,13,17,20,31-32H,4,6-8H2,1-3H3,(H4,23,24,27,28)/t13-,17+,20-,22+,39?/m1/s1.
What are the key properties of [2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-2-oxo-4H-[1,3,2]dioxaphosphinino[4,5-c]pyridin-5-yl]methyl propanoate?
[2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-2-oxo-4H-[1,3,2]dioxaphosphinino[4,5-c]pyridin-5-yl]methyl propanoate has a molecular weight of 565.48 g/mol, XLogP of 0.89, 7 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-8-methyl-2-oxo-4H-[1,3,2]dioxaphosphinino[4,5-c]pyridin-5-yl]methyl propanoate is sourced from PubChem (CID 71479333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).