(3S,4S)-5-(2-aminopyrimidin-5-yl)-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol

C13H19N7O — CID 129264749

IUPAC(3S,4S)-5-(2-aminopyrimidin-5-yl)-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol
SMILESC=C(O)[C@@H](C(C)C)[C@H](Cc1cnc(N)nc1)c1nn[nH]n1
InChIInChI=1S/C13H19N7O/c1-7(2)11(8(3)21)10(12-17-19-20-18-12)4-9-5-15-13(14)16-6-9/h5-7,10-11,21H,3-4H2,1-2H3,(H2,14,15,16)(H,17,18,19,20)/t10-,11+/m0/s1
InChIKeyBNNFEVPCMIRJAK-WDEREUQCSA-N
MW289.34 g/mol
LogP1.24
Rot. Bonds6

About (3S,4S)-5-(2-aminopyrimidin-5-yl)-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol

(3S,4S)-5-(2-aminopyrimidin-5-yl)-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol (PubChem CID 129264749) has the molecular formula C13H19N7O and a molecular weight of 289.34 g/mol. Its IUPAC name is (3S,4S)-5-(2-aminopyrimidin-5-yl)-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol.

Molecular Properties

Compound Name(3S,4S)-5-(2-aminopyrimidin-5-yl)-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol
PubChem CID129264749
Molecular FormulaC13H19N7O
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC Name(3S,4S)-5-(2-aminopyrimidin-5-yl)-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol
SMILESC=C(O)[C@@H](C(C)C)[C@H](Cc1cnc(N)nc1)c1nn[nH]n1
InChIInChI=1S/C13H19N7O/c1-7(2)11(8(3)21)10(12-17-19-20-18-12)4-9-5-15-13(14)16-6-9/h5-7,10-11,21H,3-4H2,1-2H3,(H2,14,15,16)(H,17,18,19,20)/t10-,11+/m0/s1
InChIKeyBNNFEVPCMIRJAK-WDEREUQCSA-N
XLogP1.24
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499850
2-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499851
(2S)-2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499884
2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499886
(2S,3S)-4-(2-aminopyrimidin-5-yl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
CID 118499901
2-[2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123273588
4-(2-aminopyrimidin-5-yl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
CID 123866526
(3S)-3-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
CID 129264842
(3S)-4-(2-aminopyrimidin-5-yl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
CID 129273511
(2S)-2-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid
CID 129273529
(3S)-3-[[2-amino-5-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-yl]amino]heptan-1-ol
CID 130353388
(3S)-3-[[2-amino-5-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-yl]amino]heptan-1-ol;sulfane
CID 161631472

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-5-(2-aminopyrimidin-5-yl)-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol?
The IUPAC name of (3S,4S)-5-(2-aminopyrimidin-5-yl)-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol (CID 129264749) is (3S,4S)-5-(2-aminopyrimidin-5-yl)-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol.
What is the SMILES notation for (3S,4S)-5-(2-aminopyrimidin-5-yl)-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol?
The canonical SMILES for (3S,4S)-5-(2-aminopyrimidin-5-yl)-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol is C=C(O)[C@@H](C(C)C)[C@H](Cc1cnc(N)nc1)c1nn[nH]n1.
What is the InChIKey of (3S,4S)-5-(2-aminopyrimidin-5-yl)-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol?
The InChIKey is BNNFEVPCMIRJAK-WDEREUQCSA-N. The full InChI is InChI=1S/C13H19N7O/c1-7(2)11(8(3)21)10(12-17-19-20-18-12)4-9-5-15-13(14)16-6-9/h5-7,10-11,21H,3-4H2,1-2H3,(H2,14,15,16)(H,17,18,19,20)/t10-,11+/m0/s1.
What are the key properties of (3S,4S)-5-(2-aminopyrimidin-5-yl)-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol?
(3S,4S)-5-(2-aminopyrimidin-5-yl)-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol has a molecular weight of 289.34 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-5-(2-aminopyrimidin-5-yl)-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol is sourced from PubChem (CID 129264749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).