[[(2S,5R)-5-[6-chloro-4-[[(3S)-oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C25H37ClN5O12P — CID 154988368

IUPAC[[(2S,5R)-5-[6-chloro-4-[[(3S)-oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOP(=O)(COC[C@@H]1CC[C@H](n2ncc3c(N[C@H]4CCOC4)nc(Cl)nc32)O1)OCOC(=O)OC(C)C
InChIInChI=1S/C25H37ClN5O12P/c1-15(2)41-24(32)37-12-39-44(34,40-13-38-25(33)42-16(3)4)14-36-11-18-5-6-20(43-18)31-22-19(9-27-31)21(29-23(26)30-22)28-17-7-8-35-10-17/h9,15-18,20H,5-8,10-14H2,1-4H3,(H,28,29,30)/t17-,18-,20+/m0/s1
InChIKeyXMJFBIFXOCXORC-CMKODMSKSA-N
MW666.02 g/mol
LogP4.60
Rot. Bonds15

About [[(2S,5R)-5-[6-chloro-4-[[(3S)-oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[[(2S,5R)-5-[6-chloro-4-[[(3S)-oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 154988368) has the molecular formula C25H37ClN5O12P and a molecular weight of 666.02 g/mol. Its IUPAC name is [[(2S,5R)-5-[6-chloro-4-[[(3S)-oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[[(2S,5R)-5-[6-chloro-4-[[(3S)-oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID154988368
Molecular FormulaC25H37ClN5O12P
Molecular Weight666.02 g/mol
Exact Mass665.19
IUPAC Name[[(2S,5R)-5-[6-chloro-4-[[(3S)-oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOP(=O)(COC[C@@H]1CC[C@H](n2ncc3c(N[C@H]4CCOC4)nc(Cl)nc32)O1)OCOC(=O)OC(C)C
InChIInChI=1S/C25H37ClN5O12P/c1-15(2)41-24(32)37-12-39-44(34,40-13-38-25(33)42-16(3)4)14-36-11-18-5-6-20(43-18)31-22-19(9-27-31)21(29-23(26)30-22)28-17-7-8-35-10-17/h9,15-18,20H,5-8,10-14H2,1-4H3,(H,28,29,30)/t17-,18-,20+/m0/s1
InChIKeyXMJFBIFXOCXORC-CMKODMSKSA-N
XLogP4.60
TPSA189.91 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.02
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(2S,5R)-5-[6-chloro-4-[[(3S)-oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate with MolForge

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Related Compounds

[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 146472843
[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 159113471
[[(2S,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 166786457
[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 146472884
[(2S,4R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
CID 154988349
[(2S,5R)-5-[2-chloro-4-(pentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
CID 166786669
[5-[2-chloro-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid
CID 166644912
1-[[5-[6-chloro-4-(spiro[3.3]heptan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]ethylphosphonous acid
CID 153359114
[(2S,5S)-5-[[6-chloro-4-(cycloheptylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]oxolan-2-yl]methoxymethylphosphonic acid
CID 155023178
[5-[6-chloro-4-[(2,2-dimethylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethylphosphonous acid
CID 142586941
6-chloro-N-cyclopentyl-1-[5-(methylaminomethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 142587059
[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-cyanomethyl]phosphonous acid
CID 153359163

Frequently Asked Questions

What is the IUPAC name of [[(2S,5R)-5-[6-chloro-4-[[(3S)-oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [[(2S,5R)-5-[6-chloro-4-[[(3S)-oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 154988368) is [[(2S,5R)-5-[6-chloro-4-[[(3S)-oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [[(2S,5R)-5-[6-chloro-4-[[(3S)-oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [[(2S,5R)-5-[6-chloro-4-[[(3S)-oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is CC(C)OC(=O)OCOP(=O)(COC[C@@H]1CC[C@H](n2ncc3c(N[C@H]4CCOC4)nc(Cl)nc32)O1)OCOC(=O)OC(C)C.
What is the InChIKey of [[(2S,5R)-5-[6-chloro-4-[[(3S)-oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is XMJFBIFXOCXORC-CMKODMSKSA-N. The full InChI is InChI=1S/C25H37ClN5O12P/c1-15(2)41-24(32)37-12-39-44(34,40-13-38-25(33)42-16(3)4)14-36-11-18-5-6-20(43-18)31-22-19(9-27-31)21(29-23(26)30-22)28-17-7-8-35-10-17/h9,15-18,20H,5-8,10-14H2,1-4H3,(H,28,29,30)/t17-,18-,20+/m0/s1.
What are the key properties of [[(2S,5R)-5-[6-chloro-4-[[(3S)-oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
[[(2S,5R)-5-[6-chloro-4-[[(3S)-oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 666.02 g/mol, XLogP of 4.60, 15 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,5R)-5-[6-chloro-4-[[(3S)-oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 154988368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).