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

C21H23Cl2N4O7P — CID 68919931

IUPAC(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2R,4S)-4-(3,4-dichlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO[P@@]2(=O)OCC[C@@H](c3ccc(Cl)c(Cl)c3)O2)O[C@H]1n1ccc2c(N)ncnc21
InChIInChI=1S/C21H23Cl2N4O7P/c1-21(29)17(28)16(33-20(21)27-6-4-12-18(24)25-10-26-19(12)27)9-32-35(30)31-7-5-15(34-35)11-2-3-13(22)14(23)8-11/h2-4,6,8,10,15-17,20,28-29H,5,7,9H2,1H3,(H2,24,25,26)/t15-,16+,17+,20+,21+,35+/m0/s1
InChIKeyPSABUCOLSVANQD-XYHCMIJRSA-N
MW545.32 g/mol
LogP3.63
Rot. Bonds5

About (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2R,4S)-4-(3,4-dichlorophenyl)-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-[[(2R,4S)-4-(3,4-dichlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol (PubChem CID 68919931) has the molecular formula C21H23Cl2N4O7P and a molecular weight of 545.32 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2R,4S)-4-(3,4-dichlorophenyl)-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-[[(2R,4S)-4-(3,4-dichlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol
PubChem CID68919931
Molecular FormulaC21H23Cl2N4O7P
Molecular Weight545.32 g/mol
Exact Mass544.07
IUPAC Name(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2R,4S)-4-(3,4-dichlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO[P@@]2(=O)OCC[C@@H](c3ccc(Cl)c(Cl)c3)O2)O[C@H]1n1ccc2c(N)ncnc21
InChIInChI=1S/C21H23Cl2N4O7P/c1-21(29)17(28)16(33-20(21)27-6-4-12-18(24)25-10-26-19(12)27)9-32-35(30)31-7-5-15(34-35)11-2-3-13(22)14(23)8-11/h2-4,6,8,10,15-17,20,28-29H,5,7,9H2,1H3,(H2,24,25,26)/t15-,16+,17+,20+,21+,35+/m0/s1
InChIKeyPSABUCOLSVANQD-XYHCMIJRSA-N
XLogP3.63
TPSA151.18 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.32
LogP ≤ 53.63
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-[[(2R,4S)-4-(3,4-dichlorophenyl)-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-[[(2R,4S)-4-(3,4-dichlorophenyl)-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-[[(2R,4S)-4-(3,4-dichlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol (CID 68919931) is (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2R,4S)-4-(3,4-dichlorophenyl)-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-[[(2R,4S)-4-(3,4-dichlorophenyl)-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-[[(2R,4S)-4-(3,4-dichlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol is C[C@@]1(O)[C@H](O)[C@@H](CO[P@@]2(=O)OCC[C@@H](c3ccc(Cl)c(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-[[(2R,4S)-4-(3,4-dichlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol?
The InChIKey is PSABUCOLSVANQD-XYHCMIJRSA-N. The full InChI is InChI=1S/C21H23Cl2N4O7P/c1-21(29)17(28)16(33-20(21)27-6-4-12-18(24)25-10-26-19(12)27)9-32-35(30)31-7-5-15(34-35)11-2-3-13(22)14(23)8-11/h2-4,6,8,10,15-17,20,28-29H,5,7,9H2,1H3,(H2,24,25,26)/t15-,16+,17+,20+,21+,35+/m0/s1.
What are the key properties of (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2R,4S)-4-(3,4-dichlorophenyl)-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-[[(2R,4S)-4-(3,4-dichlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol has a molecular weight of 545.32 g/mol, XLogP of 3.63, 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-[[(2R,4S)-4-(3,4-dichlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol is sourced from PubChem (CID 68919931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).