[2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid

C19H30N9O8P — CID 167711849

IUPAC[2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid

SMILESCOCC(Cc1nn[nH]n1)(OC[C@H]1O[C@@H](n2ncc3c(NC(C)C)nc(C)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O

InChIInChI=1S/C19H30N9O8P/c1-9(2)21-16-11-6-20-28(17(11)23-10(3)22-16)18-15(30)14(29)12(36-18)7-35-19(8-34-4,37(31,32)33)5-13-24-26-27-25-13/h6,9,12,14-15,18,29-30H,5,7-8H2,1-4H3,(H,21,22,23)(H2,31,32,33)(H,24,25,26,27)/t12-,14-,15-,18-,19?/m1/s1

InChIKeyCHYJBPWSTFRNNJ-AHQNTMFBSA-N

MW543.48 g/mol

LogP-1.13

Rot. Bonds11

About [2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid

[2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid (PubChem CID 167711849) has the molecular formula C19H30N9O8P and a molecular weight of 543.48 g/mol. Its IUPAC name is [2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid.

Molecular Properties

Compound Name	[2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid
PubChem CID	167711849
Molecular Formula	C19H30N9O8P
Molecular Weight	543.48 g/mol
Exact Mass	543.20
IUPAC Name	[2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid
SMILES	COCC(Cc1nn[nH]n1)(OC[C@H]1O[C@@H](n2ncc3c(NC(C)C)nc(C)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChI	InChI=1S/C19H30N9O8P/c1-9(2)21-16-11-6-20-28(17(11)23-10(3)22-16)18-15(30)14(29)12(36-18)7-35-19(8-34-4,37(31,32)33)5-13-24-26-27-25-13/h6,9,12,14-15,18,29-30H,5,7-8H2,1-4H3,(H,21,22,23)(H2,31,32,33)(H,24,25,26,27)/t12-,14-,15-,18-,19?/m1/s1
InChIKey	CHYJBPWSTFRNNJ-AHQNTMFBSA-N
XLogP	-1.13
TPSA	235.77 Å²
H-Bond Donors	6
H-Bond Acceptors	14
Rotatable Bonds	11
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	543.48
LogP ≤ 5	-1.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid?

The IUPAC name of [2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid (CID 167711849) is [2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid.

What is the SMILES notation for [2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid?

The canonical SMILES for [2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid is COCC(Cc1nn[nH]n1)(OC[C@H]1O[C@@H](n2ncc3c(NC(C)C)nc(C)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.

What is the InChIKey of [2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid?

The InChIKey is CHYJBPWSTFRNNJ-AHQNTMFBSA-N. The full InChI is InChI=1S/C19H30N9O8P/c1-9(2)21-16-11-6-20-28(17(11)23-10(3)22-16)18-15(30)14(29)12(36-18)7-35-19(8-34-4,37(31,32)33)5-13-24-26-27-25-13/h6,9,12,14-15,18,29-30H,5,7-8H2,1-4H3,(H,21,22,23)(H2,31,32,33)(H,24,25,26,27)/t12-,14-,15-,18-,19?/m1/s1.

What are the key properties of [2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid?

[2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid has a molecular weight of 543.48 g/mol, XLogP of -1.13, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-methyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-yl)propan-2-yl]phosphonic acid is sourced from PubChem (CID 167711849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).