(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol

C21H24ClN4O7P — CID 59169601

IUPAC(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol
SMILESC[C@@]1(O)[C@H](O)[C@@H](COP2(=O)OCC[C@@H](c3cccc(Cl)c3)O2)O[C@H]1n1ccc2c(N)ncnc21
InChIInChI=1S/C21H24ClN4O7P/c1-21(28)17(27)16(32-20(21)26-7-5-14-18(23)24-11-25-19(14)26)10-31-34(29)30-8-6-15(33-34)12-3-2-4-13(22)9-12/h2-5,7,9,11,15-17,20,27-28H,6,8,10H2,1H3,(H2,23,24,25)/t15-,16+,17+,20+,21+,34?/m0/s1
InChIKeyZYIISXCJMXTACN-HHNFNQCISA-N
MW510.87 g/mol
LogP2.98
Rot. Bonds5

About (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol

(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol (PubChem CID 59169601) has the molecular formula C21H24ClN4O7P and a molecular weight of 510.87 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol
PubChem CID59169601
Molecular FormulaC21H24ClN4O7P
Molecular Weight510.87 g/mol
Exact Mass510.11
IUPAC Name(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol
SMILESC[C@@]1(O)[C@H](O)[C@@H](COP2(=O)OCC[C@@H](c3cccc(Cl)c3)O2)O[C@H]1n1ccc2c(N)ncnc21
InChIInChI=1S/C21H24ClN4O7P/c1-21(28)17(27)16(32-20(21)26-7-5-14-18(23)24-11-25-19(14)26)10-31-34(29)30-8-6-15(33-34)12-3-2-4-13(22)9-12/h2-5,7,9,11,15-17,20,27-28H,6,8,10H2,1H3,(H2,23,24,25)/t15-,16+,17+,20+,21+,34?/m0/s1
InChIKeyZYIISXCJMXTACN-HHNFNQCISA-N
XLogP2.98
TPSA151.18 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.87
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol (CID 59169601) is (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol is C[C@@]1(O)[C@H](O)[C@@H](COP2(=O)OCC[C@@H](c3cccc(Cl)c3)O2)O[C@H]1n1ccc2c(N)ncnc21.
What is the InChIKey of (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol?
The InChIKey is ZYIISXCJMXTACN-HHNFNQCISA-N. The full InChI is InChI=1S/C21H24ClN4O7P/c1-21(28)17(27)16(32-20(21)26-7-5-14-18(23)24-11-25-19(14)26)10-31-34(29)30-8-6-15(33-34)12-3-2-4-13(22)9-12/h2-5,7,9,11,15-17,20,27-28H,6,8,10H2,1H3,(H2,23,24,25)/t15-,16+,17+,20+,21+,34?/m0/s1.
What are the key properties of (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol?
(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol has a molecular weight of 510.87 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol is sourced from PubChem (CID 59169601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).