[(2R,3R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl] propanoate

C23H31N5O9 — CID 86608929

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl] propanoate
SMILESCCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](n2cc(NC(=O)OC(C)(C)C)c3c(N)ncnc32)O[C@@H]1COC(C)=O
InChIInChI=1S/C23H31N5O9/c1-7-15(31)36-17-14(9-33-11(2)29)35-21(18(17)34-12(3)30)28-8-13(27-22(32)37-23(4,5)6)16-19(24)25-10-26-20(16)28/h8,10,14,17-18,21H,7,9H2,1-6H3,(H,27,32)(H2,24,25,26)/t14-,17-,18-,21-/m1/s1
InChIKeyBXSKXVCFTDHIBX-HAXDFEGKSA-N
MW521.53 g/mol
LogP2.07
Rot. Bonds7

About [(2R,3R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl] propanoate

[(2R,3R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl] propanoate (PubChem CID 86608929) has the molecular formula C23H31N5O9 and a molecular weight of 521.53 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl] propanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl] propanoate
PubChem CID86608929
Molecular FormulaC23H31N5O9
Molecular Weight521.53 g/mol
Exact Mass521.21
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl] propanoate
SMILESCCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](n2cc(NC(=O)OC(C)(C)C)c3c(N)ncnc32)O[C@@H]1COC(C)=O
InChIInChI=1S/C23H31N5O9/c1-7-15(31)36-17-14(9-33-11(2)29)35-21(18(17)34-12(3)30)28-8-13(27-22(32)37-23(4,5)6)16-19(24)25-10-26-20(16)28/h8,10,14,17-18,21H,7,9H2,1-6H3,(H,27,32)(H2,24,25,26)/t14-,17-,18-,21-/m1/s1
InChIKeyBXSKXVCFTDHIBX-HAXDFEGKSA-N
XLogP2.07
TPSA183.19 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.53
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(4R,5R)-3,4-diacetyloxy-5-[5-cyano-4-(prop-2-ynylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate
CID 86647759
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 153295293
[(2R,3R,4R,5R)-5-(5-acetamido-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 10719787
[9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10746312
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(butanoylamino)-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl]oxolan-2-yl]methyl acetate
CID 10673420
[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 11785268
[(2R,3R,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-bis(4-oxopentanoyloxy)oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 56955430
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(diethylamino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 11730055

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl] propanoate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl] propanoate (CID 86608929) is [(2R,3R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl] propanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl] propanoate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl] propanoate is CCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](n2cc(NC(=O)OC(C)(C)C)c3c(N)ncnc32)O[C@@H]1COC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl] propanoate?
The InChIKey is BXSKXVCFTDHIBX-HAXDFEGKSA-N. The full InChI is InChI=1S/C23H31N5O9/c1-7-15(31)36-17-14(9-33-11(2)29)35-21(18(17)34-12(3)30)28-8-13(27-22(32)37-23(4,5)6)16-19(24)25-10-26-20(16)28/h8,10,14,17-18,21H,7,9H2,1-6H3,(H,27,32)(H2,24,25,26)/t14-,17-,18-,21-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl] propanoate?
[(2R,3R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl] propanoate has a molecular weight of 521.53 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl] propanoate is sourced from PubChem (CID 86608929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).