[(2R,3S,4R,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

C19H26ClN4O7P — CID 146472981

IUPAC[(2R,3S,4R,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESO=P(O)(O)COC[C@H]1O[C@H](c2c[nH]c3c(N4CC5CCCC5C4)nc(Cl)nc23)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H26ClN4O7P/c20-19-22-13-11(17-16(26)15(25)12(31-17)7-30-8-32(27,28)29)4-21-14(13)18(23-19)24-5-9-2-1-3-10(9)6-24/h4,9-10,12,15-17,21,25-26H,1-3,5-8H2,(H2,27,28,29)/t9?,10?,12-,15-,16-,17-/m1/s1
InChIKeyCCJKTFQKROCCTP-RHJLDGTCSA-N
MW488.87 g/mol
LogP1.16
Rot. Bonds6

About [(2R,3S,4R,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

[(2R,3S,4R,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 146472981) has the molecular formula C19H26ClN4O7P and a molecular weight of 488.87 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
PubChem CID146472981
Molecular FormulaC19H26ClN4O7P
Molecular Weight488.87 g/mol
Exact Mass488.12
IUPAC Name[(2R,3S,4R,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESO=P(O)(O)COC[C@H]1O[C@H](c2c[nH]c3c(N4CC5CCCC5C4)nc(Cl)nc23)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H26ClN4O7P/c20-19-22-13-11(17-16(26)15(25)12(31-17)7-30-8-32(27,28)29)4-21-14(13)18(23-19)24-5-9-2-1-3-10(9)6-24/h4,9-10,12,15-17,21,25-26H,1-3,5-8H2,(H2,27,28,29)/t9?,10?,12-,15-,16-,17-/m1/s1
InChIKeyCCJKTFQKROCCTP-RHJLDGTCSA-N
XLogP1.16
TPSA161.26 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.87
LogP ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid with MolForge

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Related Compounds

[(2R,3S,4R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 166786477
[[(2R,3S,4R,5S)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-methoxymethyl]phosphonic acid
CID 175890252
[(2R,3S,4R)-5-(2-chloro-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 154988330
[(2R,3S,4R,5R)-5-(2-chloro-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 153325449
[[(3S,4R,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 146506731
[[(2R,5S)-5-(2-chloro-4-pyrrolidin-1-ylthieno[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 163634366
[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 164819911
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-pyrrolidin-1-ylpurin-9-yl)oxolan-2-yl]methoxymethylphosphonic acid
CID 146472908
[(2R,3S,4R,5R)-5-[6-chloro-4-(2,8-diazaspiro[3.5]nonan-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 174163585
[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 161188518
[[(2R,3S,4R,5R)-5-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-cyclopropyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 171471755
[(2R,3S,4S)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid
CID 166644816

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The IUPAC name of [(2R,3S,4R,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 146472981) is [(2R,3S,4R,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is O=P(O)(O)COC[C@H]1O[C@H](c2c[nH]c3c(N4CC5CCCC5C4)nc(Cl)nc23)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The InChIKey is CCJKTFQKROCCTP-RHJLDGTCSA-N. The full InChI is InChI=1S/C19H26ClN4O7P/c20-19-22-13-11(17-16(26)15(25)12(31-17)7-30-8-32(27,28)29)4-21-14(13)18(23-19)24-5-9-2-1-3-10(9)6-24/h4,9-10,12,15-17,21,25-26H,1-3,5-8H2,(H2,27,28,29)/t9?,10?,12-,15-,16-,17-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
[(2R,3S,4R,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 488.87 g/mol, XLogP of 1.16, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 146472981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).