[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid

C18H25ClN9O8P — CID 149147609

About [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid

[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid (PubChem CID 149147609) has the molecular formula C18H25ClN9O8P and a molecular weight of 561.88 g/mol. Its IUPAC name is [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid
• PubChem CID: 149147609
• Molecular Formula: C18H25ClN9O8P
• Molecular Weight: 561.88 g/mol
• Exact Mass: 561.13
• IUPAC Name: [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid
• SMILES: O=P(O)(O)C(CO)(Cc1nn[nH]n1)OC[C@H]1O[C@@H](n2ncc3c(NCC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C18H25ClN9O8P/c19-17-22-14(20-4-8-1-2-8)9-5-21-28(15(9)23-17)16-13(31)12(30)10(36-16)6-35-18(7-29,37(32,33)34)3-11-24-26-27-25-11/h5,8,10,12-13,16,29-31H,1-4,6-7H2,(H,20,22,23)(H2,32,33,34)(H,24,25,26,27)/t10-,12-,13-,16-,18?/m1/s1
• InChIKey: RLEBODXTVFFFQI-CMAHQRSQSA-N
• XLogP: -1.44
• TPSA: 246.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	561.88
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid?

The IUPAC name of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid (CID 149147609) is [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid.

What is the SMILES notation for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid?

The canonical SMILES for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid is O=P(O)(O)C(CO)(Cc1nn[nH]n1)OC[C@H]1O[C@@H](n2ncc3c(NCC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid?

The InChIKey is RLEBODXTVFFFQI-CMAHQRSQSA-N. The full InChI is InChI=1S/C18H25ClN9O8P/c19-17-22-14(20-4-8-1-2-8)9-5-21-28(15(9)23-17)16-13(31)12(30)10(36-16)6-35-18(7-29,37(32,33)34)3-11-24-26-27-25-11/h5,8,10,12-13,16,29-31H,1-4,6-7H2,(H,20,22,23)(H2,32,33,34)(H,24,25,26,27)/t10-,12-,13-,16-,18?/m1/s1.

What are the key properties of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid?

[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid has a molecular weight of 561.88 g/mol, XLogP of -1.44, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid is sourced from PubChem (CID 149147609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).