[[(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

C19H26ClN4O7P — CID 175890252

IUPAC[[(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
SMILESCOC([C@@H]1O[C@@H](c2c[nH]c3c(N4CC5CCCC5C4)nc(Cl)nc23)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/C19H26ClN4O7P/c1-30-18(32(27,28)29)16-14(26)13(25)15(31-16)10-5-21-12-11(10)22-19(20)23-17(12)24-6-8-3-2-4-9(8)7-24/h5,8-9,13-16,18,21,25-26H,2-4,6-7H2,1H3,(H2,27,28,29)/t8?,9?,13-,14+,15+,16-,18?/m1/s1
InChIKeyLUEQKGFQEZWAIR-PXOHFUOHSA-N
MW488.87 g/mol
LogP1.16
Rot. Bonds5

About [[(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

[[(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 (PubChem CID 175890252) has the molecular formula C19H26ClN4O7P and a molecular weight of 488.87 g/mol. Its IUPAC name is [[(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.

Molecular Properties

Compound Name[[(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
PubChem CID175890252
Molecular FormulaC19H26ClN4O7P
Molecular Weight488.87 g/mol
Exact Mass488.12
IUPAC Name[[(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
SMILESCOC([C@@H]1O[C@@H](c2c[nH]c3c(N4CC5CCCC5C4)nc(Cl)nc23)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/C19H26ClN4O7P/c1-30-18(32(27,28)29)16-14(26)13(25)15(31-16)10-5-21-12-11(10)22-19(20)23-17(12)24-6-8-3-2-4-9(8)7-24/h5,8-9,13-16,18,21,25-26H,2-4,6-7H2,1H3,(H2,27,28,29)/t8?,9?,13-,14+,15+,16-,18?/m1/s1
InChIKeyLUEQKGFQEZWAIR-PXOHFUOHSA-N
XLogP1.16
TPSA161.26 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(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?
The IUPAC name of [[(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) is [[(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.
What is the SMILES notation for [[(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?
The canonical SMILES for [[(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 is COC([C@@H]1O[C@@H](c2c[nH]c3c(N4CC5CCCC5C4)nc(Cl)nc23)[C@H](O)[C@@H]1O)P(=O)(O)O.
What is the InChIKey of [[(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?
The InChIKey is LUEQKGFQEZWAIR-PXOHFUOHSA-N. The full InChI is InChI=1S/C19H26ClN4O7P/c1-30-18(32(27,28)29)16-14(26)13(25)15(31-16)10-5-21-12-11(10)22-19(20)23-17(12)24-6-8-3-2-4-9(8)7-24/h5,8-9,13-16,18,21,25-26H,2-4,6-7H2,1H3,(H2,27,28,29)/t8?,9?,13-,14+,15+,16-,18?/m1/s1.
What are the key properties of [[(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?
[[(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 has a molecular weight of 488.87 g/mol, XLogP of 1.16, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(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 is sourced from PubChem (CID 175890252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).