(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol

C18H18Cl2N4O4 — CID 148704486

IUPAC(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol
SMILESC[C@@]1(O)C([C@@H](O)c2ccc(Cl)c(Cl)c2)O[C@@H](n2ccc3c(N)ncnc32)[C@@H]1O
InChIInChI=1S/C18H18Cl2N4O4/c1-18(27)13(26)17(24-5-4-9-15(21)22-7-23-16(9)24)28-14(18)12(25)8-2-3-10(19)11(20)6-8/h2-7,12-14,17,25-27H,1H3,(H2,21,22,23)/t12-,13-,14?,17+,18-/m0/s1
InChIKeyNVZVVFMXEHOMQR-HWQRRKCRSA-N
MW425.27 g/mol
LogP2.06
Rot. Bonds3

About (3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol

(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol (PubChem CID 148704486) has the molecular formula C18H18Cl2N4O4 and a molecular weight of 425.27 g/mol. Its IUPAC name is (3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol
PubChem CID148704486
Molecular FormulaC18H18Cl2N4O4
Molecular Weight425.27 g/mol
Exact Mass424.07
IUPAC Name(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol
SMILESC[C@@]1(O)C([C@@H](O)c2ccc(Cl)c(Cl)c2)O[C@@H](n2ccc3c(N)ncnc32)[C@@H]1O
InChIInChI=1S/C18H18Cl2N4O4/c1-18(27)13(26)17(24-5-4-9-15(21)22-7-23-16(9)24)28-14(18)12(25)8-2-3-10(19)11(20)6-8/h2-7,12-14,17,25-27H,1H3,(H2,21,22,23)/t12-,13-,14?,17+,18-/m0/s1
InChIKeyNVZVVFMXEHOMQR-HWQRRKCRSA-N
XLogP2.06
TPSA126.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.27
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol?
The IUPAC name of (3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol (CID 148704486) is (3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol.
What is the SMILES notation for (3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol?
The canonical SMILES for (3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol is C[C@@]1(O)C([C@@H](O)c2ccc(Cl)c(Cl)c2)O[C@@H](n2ccc3c(N)ncnc32)[C@@H]1O.
What is the InChIKey of (3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol?
The InChIKey is NVZVVFMXEHOMQR-HWQRRKCRSA-N. The full InChI is InChI=1S/C18H18Cl2N4O4/c1-18(27)13(26)17(24-5-4-9-15(21)22-7-23-16(9)24)28-14(18)12(25)8-2-3-10(19)11(20)6-8/h2-7,12-14,17,25-27H,1H3,(H2,21,22,23)/t12-,13-,14?,17+,18-/m0/s1.
What are the key properties of (3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol?
(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol has a molecular weight of 425.27 g/mol, XLogP of 2.06, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol is sourced from PubChem (CID 148704486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).