[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphonic acid

C29H39ClN5O13P — CID 154983577

IUPAC[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphonic acid
SMILESCC(C)OC(=O)OCC(COC(=O)OC(C)C)(OC[C@H]1O[C@@H](n2ncc3c(NC(C)c4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/C29H39ClN5O13P/c1-15(2)46-27(38)43-13-29(49(40,41)42,14-44-28(39)47-16(3)4)45-12-20-21(36)22(37)25(48-20)35-24-19(11-31-35)23(33-26(30)34-24)32-17(5)18-9-7-6-8-10-18/h6-11,15-17,20-22,25,36-37H,12-14H2,1-5H3,(H,32,33,34)(H2,40,41,42)/t17?,20-,21-,22-,25-/m1/s1
InChIKeyXSHLWTPFCYKUKE-WODBADLFSA-N
MW732.08 g/mol
LogP3.29
Rot. Bonds14

About [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphonic acid

[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphonic acid (PubChem CID 154983577) has the molecular formula C29H39ClN5O13P and a molecular weight of 732.08 g/mol. Its IUPAC name is [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphonic acid
PubChem CID154983577
Molecular FormulaC29H39ClN5O13P
Molecular Weight732.08 g/mol
Exact Mass731.20
IUPAC Name[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphonic acid
SMILESCC(C)OC(=O)OCC(COC(=O)OC(C)C)(OC[C@H]1O[C@@H](n2ncc3c(NC(C)c4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/C29H39ClN5O13P/c1-15(2)46-27(38)43-13-29(49(40,41)42,14-44-28(39)47-16(3)4)45-12-20-21(36)22(37)25(48-20)35-24-19(11-31-35)23(33-26(30)34-24)32-17(5)18-9-7-6-8-10-18/h6-11,15-17,20-22,25,36-37H,12-14H2,1-5H3,(H,32,33,34)(H2,40,41,42)/t17?,20-,21-,22-,25-/m1/s1
InChIKeyXSHLWTPFCYKUKE-WODBADLFSA-N
XLogP3.29
TPSA243.14 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.08
LogP ≤ 53.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphonic acid?
The IUPAC name of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphonic acid (CID 154983577) is [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphonic acid.
What is the SMILES notation for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphonic acid?
The canonical SMILES for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphonic acid is CC(C)OC(=O)OCC(COC(=O)OC(C)C)(OC[C@H]1O[C@@H](n2ncc3c(NC(C)c4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.
What is the InChIKey of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphonic acid?
The InChIKey is XSHLWTPFCYKUKE-WODBADLFSA-N. The full InChI is InChI=1S/C29H39ClN5O13P/c1-15(2)46-27(38)43-13-29(49(40,41)42,14-44-28(39)47-16(3)4)45-12-20-21(36)22(37)25(48-20)35-24-19(11-31-35)23(33-26(30)34-24)32-17(5)18-9-7-6-8-10-18/h6-11,15-17,20-22,25,36-37H,12-14H2,1-5H3,(H,32,33,34)(H2,40,41,42)/t17?,20-,21-,22-,25-/m1/s1.
What are the key properties of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphonic acid?
[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphonic acid has a molecular weight of 732.08 g/mol, XLogP of 3.29, 14 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphonic acid is sourced from PubChem (CID 154983577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).